2,2,2-trifluoroethyl N-(6-ethyl-1,3-benzothiazol-2-yl)carbamate

• ChemBase ID: 264762
• Molecular Formular: C12H11F3N2O2S
• Molecular Mass: 304.2881496
• Monoisotopic Mass: 304.04933326
• SMILES: c1(nc2c(s1)cc(cc2)CC)NC(=O)OCC(F)(F)F
• Canonical SMILES: CCc1ccc2c(c1)sc(n2)NC(=O)OCC(F)(F)F
• InChI: InChI=1S/C12H11F3N2O2S/c1-2-7-3-4-8-9(5-7)20-10(16-8)17-11(18)19-6-12(13,14)15/h3-5H,2,6H2,1H3,(H,16,17,18)
• InChIKey: CIWZFJTZZCLCMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(6-ethyl-1,3-benzothiazol-2-yl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(6-ethyl-1,3-benzothiazol-2-yl)carbamate
• Synonyms: 2,2,2-trifluoroethyl N-(6-ethyl-1,3-benzothiazol-2-yl)carbamate

Database IDs

• MDL Number: MFCD18838651
• PubChem SID: 164320672
• PubChem CID: 53619517

CALCULATED PROPERTIES

• Acid pKa: 12.088815
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.5677834
• LogD (pH = 7.4): 4.567801
• Log P: 4.5678096
• Molar Refractivity: 68.1809 cm^3
• Polarizability: 26.034822 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.098

Product Information

• Purity: 95%